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CAS 74683-70-8 (S)-2-BenzyloxycarbonylaMino-3-iodo-propionic acid Methyl ester molecular structure lightbox
CAS RN: 74683-70-8

(S)-2-BenzyloxycarbonylaMino-3-iodo-propionic acid Methyl ester

  • Product code: SSC-184143
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 74683-70-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

74683-70-8 / methyl 3-iodo-2-(phenylmethoxycarbonylamino)propanoate

Standard CAS: 74683-70-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74683-70-8
Multi CAS
Yes
Molecular Formula
C12H14InO4
Molecular Weight
363.150000
Exact Mass
362.996760
InChI
InChI=1S/C12H14INO4/c1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16)
InChIKey
CADXRZVJHPSEOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.45
TPSA
64.63

LogP / Solubility

WLOGP
1.89
MLOGP
1.68
XLogP3
2.5
Consensus LogP
2.02
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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